70144599 -OEChem-04192401263D 52 54 0 1 0 0 0 0 0999 V2000 2.4234 0.2052 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 0.1061 2.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 1.5601 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -1.3964 -2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.7832 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 1.5222 0.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -2.1907 -1.6679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -0.7474 1.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -2.1861 1.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4975 -3.4397 -0.7566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 0.1705 0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0597 -0.3326 1.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4801 0.1746 1.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7096 0.0200 -0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2299 -1.3571 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 2.1523 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -1.1466 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 3.5648 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -1.4357 -1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 -2.0194 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 3.5975 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4149 2.7981 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 -2.5459 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 2.9244 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -1.3220 1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 2.1069 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 -1.4301 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -0.3591 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 0.7946 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.0929 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -2.1473 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1949 -1.5587 -0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 1.5681 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 2.2585 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -0.1885 3.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 4.1803 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 4.0300 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4766 1.8436 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 -1.3279 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 3.2332 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6207 4.6450 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.7378 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5428 3.1526 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 -2.2812 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0452 3.9758 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6091 2.5831 1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -1.0556 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 1.0441 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7741 2.2134 -0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 2.4407 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 -3.7098 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -3.8086 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 35 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 44 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 17 2 0 0 0 0 8 25 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 23 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 70144599 > 1 > 1 53 44 68 56 33 34 31 30 41 40 63 13 8 67 54 72 17 9 50 16 70 60 73 71 36 27 14 48 59 66 11 15 38 55 39 6 62 7 10 29 3 64 51 23 2 57 22 42 26 18 32 37 47 28 24 43 21 49 5 61 35 46 19 69 25 20 58 65 12 4 52 45 > 29 1 -0.56 10 -0.9 11 0.81 12 0.28 13 0.28 14 0.28 15 0.28 16 0.27 17 0.11 19 0.04 2 -0.68 20 0.23 23 0.41 25 0.47 3 -0.68 30 0.36 35 0.4 38 0.4 39 0.15 4 -0.68 44 0.4 47 0.15 5 0.05 51 0.4 52 0.4 6 -0.9 7 -0.57 8 -0.57 9 -0.62 > 9 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 cation 1 6 donor 3 5 7 19 cation 3 5 8 17 cation 3 8 9 25 cation 4 18 21 22 24 hydrophobe 5 1 11 12 13 14 rings 5 5 7 17 19 20 rings 6 8 9 17 20 23 25 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 042E525700000001 > 50.6571 > 97.05 > 11578080 2 18060126678891760432 12293681 4 17898577741508483410 12422481 6 18195836101010644633 13009979 54 17699320911296731234 13965767 371 17839215083287687713 17492 54 18042118774615617581 1813 80 18339651165156269382 19591789 44 17761488089025825950 20567600 347 17829610557219348769 21041028 32 18046057430749293557 23419403 2 17489577974634868754 23559900 14 15767845029109929662 3052486 1 18261397711052069269 35225 105 17896310329720882813 4409770 3 18124616188229407790 563151 40 17048546023899135452 58260988 647 17058655045072313295 5845 1 18195506307135122636 6438718 38 18410843370148774857 70251023 43 18119253011075173419 81228 2 18190157075670873140 > 481.7 7.39 4.44 1.83 1.55 1.38 0.54 0.77 -0.82 -5.92 -1.08 0.98 -0.71 1.25 > 1008.269 > 268.5 > 2 5 10 $$$$